Theoretical study of Ng--NiN(2) (Ng=Ar,Ne,He).
Theoretical study of Ng--NiN(2) (Ng=Ar,Ne,He).
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Ng--NiN(2) (Ng=Ar,Ne,He)的理论研究。
DOI：
10.1063/1.1650310
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发表时间：
2004
期刊：
影响因子：
--
通讯作者：
T. Taketsugu
中科院分区：
文献类型：
--
作者：
Yuriko Ono;T. Taketsugu
通过多参考微扰（CASPT2）方法表明，NiN(2) 与稀有气体原子 Ar、Ne 和 He 结合的结合能分别为 11.52、4.06 和 7.37 kcal/mol。通过使用MPWPW91泛函的密度泛函理论计算，NiN(2)和Ar-NiN(2)中的Ni-N-N弯曲频率分别估计为310.7和358.7 cm(-1)，后者与固体氩中分离的NiN(2)测定的相应实验频率357.0 cm(-1)非常吻合。
It is shown that NiN(2) and noble gas atoms, Ar, Ne, and He, combine with the binding energy of 11.52, 4.06, and 7.37 kcal/mol, respectively, by the multireference perturbational (CASPT2) method. By the density functional theory calculations using MPWPW91 functionals, the Ni-N-N bending frequency in NiN(2) and Ar-NiN(2) is estimated as 310.7 and 358.7 cm(-1), respectively, the latter of which is in good agreement with the corresponding experimental frequency, 357.0 cm(-1), determined for NiN(2) isolated in solid argon.